ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C11H8BrF3N2O2 — CID 91759070

IUPACethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2nc(Br)ccc12
InChIInChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-5-3-4-6(12)16-9(5)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyFBWQFTFSKRWPBW-UHFFFAOYSA-N
MW337.10 g/mol
LogP3.52
Rot. Bonds2

About ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate

ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 91759070) has the molecular formula C11H8BrF3N2O2 and a molecular weight of 337.10 g/mol. Its IUPAC name is ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID91759070
Molecular FormulaC11H8BrF3N2O2
Molecular Weight337.10 g/mol
Exact Mass335.97
IUPAC Nameethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2nc(Br)ccc12
InChIInChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-5-3-4-6(12)16-9(5)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17)
InChIKeyFBWQFTFSKRWPBW-UHFFFAOYSA-N
XLogP3.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.10
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 6-bromo-3-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 164958293
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
CID 141445399
ethyl 4-bromo-5-(trifluoromethyl)-1H-imidazole-2-carboxylate
CID 164869396
ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 83401817
ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
CID 15321207
ethyl 2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 57337936
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
ethyl 2-[6-bromo-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 133097922

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 91759070) is ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c2nc(Br)ccc12.
What is the InChIKey of ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is FBWQFTFSKRWPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O2/c1-2-19-10(18)7-5-3-4-6(12)16-9(5)17-8(7)11(13,14)15/h3-4H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 337.10 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 91759070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).